21141346 -OEChem-03242320543D 57 60 0 1 0 0 0 0 0999 V2000 -1.3962 0.2497 1.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 1.0723 -0.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5494 1.7108 -1.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 -3.5191 -0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 1.9847 1.4788 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0083 0.5903 2.0894 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9387 2.0531 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 2.1135 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 -0.4848 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 1.0550 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 -0.1893 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 0.9112 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 2.9510 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4609 -1.2041 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7684 -1.8087 1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 1.8049 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 2.8175 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 -0.1685 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -2.5172 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 -2.8187 1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 -0.8889 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 -1.4494 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7703 -0.5520 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6595 -2.0755 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 0.6015 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 -3.3540 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0348 -1.5085 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 0.8709 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7985 1.7520 -1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 2.7575 2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 0.6197 3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 2.1125 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 3.0637 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 3.7465 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 -2.0615 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 3.5160 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 -0.4005 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0248 0.2149 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 -3.8376 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 -0.1227 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 -1.7530 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 -1.9135 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 -1.3552 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5891 2.4087 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 -4.3576 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 -3.7125 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 -3.2020 -2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0767 -4.1390 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4094 -0.8817 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7630 -2.3220 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0500 -0.9313 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4995 1.0774 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 1.7330 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2593 0.0144 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 2.2523 -2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 2.4877 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 1.4735 -2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 16 1 0 0 0 0 3 44 1 0 0 0 0 4 19 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 34 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 20 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 21141346 > 0.8 > 1 72 48 69 32 70 62 21 71 6 39 38 45 25 78 26 16 8 77 13 53 50 67 20 35 55 42 41 51 22 49 65 60 46 44 63 47 17 61 7 37 27 57 64 34 5 58 68 76 73 59 24 18 75 74 19 28 66 40 52 30 33 56 36 2 54 14 23 11 43 10 9 12 3 29 15 31 4 > 37 1 -0.36 10 0.08 11 0.08 12 -0.14 13 -0.15 14 -0.14 15 -0.15 16 0.08 17 -0.15 18 0.28 19 0.08 2 -0.36 20 -0.15 21 0.28 22 -0.29 23 -0.29 24 -0.28 25 -0.28 26 0.14 27 0.14 28 0.14 29 0.14 3 -0.53 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.53 42 0.15 43 0.15 44 0.45 45 0.45 5 0.14 6 0.42 7 -0.14 8 0.28 9 -0.14 > 4.6 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 24 26 27 hydrophobe 3 25 28 29 hydrophobe 5 1 5 6 7 10 rings 6 2 5 6 8 9 11 rings 6 7 10 12 13 16 17 rings 6 9 11 14 15 19 20 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 8 > 0142976200000001 > 78.3139 > 51.141 > 10032420 55 18262786458461843651 10042902 136 17488175092609354607 11211813 15 17679589110559382628 11370993 70 17968674739364418548 11374522 184 17843405348309165448 11621639 208 16677246994466524427 12892183 10 10374426008235289876 13103583 49 11023829461447498830 13631057 29 18344145903675082774 13690498 29 18412824711961791157 13726171 33 18058741207903534105 13911987 19 18264513787646983812 14020679 6 11383837086369150644 14251764 30 15985115110484416086 14767858 380 18337398244081709526 14787075 74 18341061786992919768 14790565 3 17545047000506755433 14950920 106 11599423846160261125 15324884 4 17539973196989003545 15537594 2 18341342132308991723 15664445 248 18118671343960185773 17492 54 18261394502389888626 17909252 39 17917435366969044106 19319366 153 17824261493448475571 20775530 9 18058720438132916919 21033648 29 12324241723916651500 21403212 168 9871202591971729487 22393880 68 18411131437584007669 22907989 373 18265602192393886693 2838139 119 16950565493368364900 3117164 225 9871744685268530118 3493558 16 16521049174280168230 4280585 95 18339072812769616547 463206 1 18266745864590550091 6669772 16 17842549923719881688 9981440 41 17458639890920380296 > 573.33 12.1 3.87 1.88 3.95 1.32 -0.36 2.96 8.92 -1.91 0.73 0.05 0.11 -1.48 > 1247.312 > 312.2 > 2 5 10 $$$$